GENERAL INFO

Title: 000039360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1039.88756317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0070 -2.0024 1.8751 3.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7038 -148.6400 -152.1430 8.8081 -8.1890 1.4936

JOB |

Energies

Energy Value Units
SCF Done: -1039.88744752 Eh
Zero-point correction 0.487655 Eh
Thermal correction to Energy 0.512721 Eh
Thermal correction to Enthalpy 0.513665 Eh
Thermal correction to Gibbs Free Energy 0.428907 Eh
Sum of electronic and zero-point Energies -1039.399792 Eh
Sum of electronic and thermal Energies -1039.374726 Eh
Sum of electronic and thermal Enthalpies -1039.373782 Eh
Sum of electronic and thermal Free Energies -1039.458540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1358 2.5623 -0.6549 3.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1725 -149.8898 -147.9484 11.4768 -2.3024 -2.0172

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